Pantolactone, (+/-)-
PubChem CID: 989
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| Compound Synonyms | DL-Pantolactone, 79-50-5, 3-hydroxy-4,4-dimethyldihydrofuran-2(3H)-one, 3-hydroxy-4,4-dimethyloxolan-2-one, DL-Pantoyl Lactone, 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, 52126-90-6, IID733HD2M, Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone, PANTOLACTONE, (+/-)-, DTXSID40861637, (+/-)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone, 3-HYDROXYDIHYDRO-4,4-DIMETHYL-2(3H)-FURANONE, Pantolyl lactone, (D)-Pantolactone, NSC 5926, EINECS 201-210-7, NSC 135788, (rs)-pantolactone, BUTYRIC ACID, .ALPHA.,.GAMMA.-DIHYDROXY-.BETA.,.BETA.-DIMETHYL-, .GAMMA.-LACTONE, AI3-23741, D-(-)-Pantolyl lactone, EC 201-210-7, D-(-)-Pantoic acid lactone, MFCD00064333, UNII-IID733HD2M, dlLactone, dlPantoyllactone, MFCD00005392, alpha-hydroxy-beta, D,L-Pantolactone, DL-Pantolactone, (+/-)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone, Calcium Pantothenate Impurity C, (+/-)-pantolactone, D-(-)-Pantanolactone, alpha-Hydroxy-beta,beta-dimethyl-gamma-butyrolactone, D(-)-2-Hydroxy-3,3-dimethyl-.gamma.-butyrolactone, (1)-Dihydro-3-hydroxy-4,4-dimethylfuran-2(3H)-one, DL-2-Hydroxy-3,3-dimethyl-gamma-butyrolactone, Pantolactone DL-Form [MI], 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, D-(-)-, 3-Hydroxy-4,4-dimethyldihydro-2(3H)-furanone-, D-(-)- #, SCHEMBL152955, D-(-)-.alpha.Hydroxy-.beta.,.beta.-dimethyl-.gamma.-butyrolactone, PANTOLACTONE, (+-)-, (+-)-dihydro-3-hydroxy-4,4-dimethylfuran-2(3H)-one, CHEMBL4066633, (+/-)-PANTOYL LACTONE, DTXCID90810534, NSC5926, NSC8113, NSC8114, CHEBI:194720, NSC-5926, NSC-8113, NSC-8114, BBL005601, NSC135788, STK801814, AKOS003624024, FP31950, HY-W053519, NSC-135788, SB37868, AS-12830, SY040562, SY110580, RSDihydro3hydroxy4,4dimethyl2(3H)furanone, 2-hydroxy-3,3-dimethyl-gamma-butyrolactone, DB-053494, DB-056366, DB-228643, CS-0046126, NS00008853, NS00114080, P0010, dlalphaHydroxybeta,betadimethylgammabutyrolactone, EN300-128349, 2(3H)Furanone, dihydro3hydroxy4,4dimethyl (+), 4,4-Dimethyl-3-hydroxy-dihydro-2(3H)-furanone, SR-01000944792, beta,beta-Dimethyl-alpha-hydroxy-gamma-butyrolactone, SR-01000944792-1, Q22829045, Z57111995, 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, ( )-, (+/-)-2-HYDROXY-3,3-DIMETHYL-.GAMMA.-BUTYROLACTONE, 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (+/-)-, DL-alpha-Hydroxy-beta,beta-dimethyl-gamma-butyrolactone, 97%, 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (.+/-.)-, 3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one (DL-Pantolactone), DL- alpha -Hydroxy- beta , beta -dimethyl- gamma -butyrolactone, (S)-(+)-alpha-Hydroxy-beta,beta-dimethyl-gamma-butyrolactone, L-(+)-Pantolactone, BUTYRIC ACID, ALPHA,GAMMA-DIHYDROXY-BETA,BETA-DIMETHYL-, GAMMA-LACTONE, DL-alpha-Hydroxy-beta,beta-dimethyl-gamma-butyrolactone, purum, >=98.0% (T) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | OCC=O)OCC5C)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O95342 |
| Iupac Name | 3-hydroxy-4,4-dimethyloxolan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O3 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SERHXTVXHNVDKA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.077 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.759 |
| Synonyms | pantolactone |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Pantolactone, (+/-)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 130.139 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.9366866 |
| Inchi | InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3 |
| Smiles | CC1(COC(=O)C1O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Marsilea Quadrifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Mukia Maderaspatana (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Ranunculus Ternatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all